N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H26F3N7O5S — CID 57335954

IUPACN-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(N)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H26F3N7O5S/c1-3-22(36)31-16-5-4-6-18(13-16)40-23-19(25(26,27)28)15-30-24(33-23)32-20-8-7-17(14-21(20)39-2)34-9-11-35(12-10-34)41(29,37)38/h3-8,13-15H,1,9-12H2,2H3,(H,31,36)(H2,29,37,38)(H,30,32,33)
InChIKeyDSKKGMALLDPGIT-UHFFFAOYSA-N
MW593.59 g/mol
LogP3.49
Rot. Bonds9

About N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57335954) has the molecular formula C25H26F3N7O5S and a molecular weight of 593.59 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID57335954
Molecular FormulaC25H26F3N7O5S
Molecular Weight593.59 g/mol
Exact Mass593.17
IUPAC NameN-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(N)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H26F3N7O5S/c1-3-22(36)31-16-5-4-6-18(13-16)40-23-19(25(26,27)28)15-30-24(33-23)32-20-8-7-17(14-21(20)39-2)34-9-11-35(12-10-34)41(29,37)38/h3-8,13-15H,1,9-12H2,2H3,(H,31,36)(H2,29,37,38)(H,30,32,33)
InChIKeyDSKKGMALLDPGIT-UHFFFAOYSA-N
XLogP3.49
TPSA152.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57335954) is N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(N)(=O)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is DSKKGMALLDPGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O5S/c1-3-22(36)31-16-5-4-6-18(13-16)40-23-19(25(26,27)28)15-30-24(33-23)32-20-8-7-17(14-21(20)39-2)34-9-11-35(12-10-34)41(29,37)38/h3-8,13-15H,1,9-12H2,2H3,(H,31,36)(H2,29,37,38)(H,30,32,33).
What are the key properties of N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 593.59 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 57335954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).